MMsINC Database Search


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MMsINC code: MMs00932865

Type: Neutral
Formula: C₂₁H₂₀N₂S

SMILES:

S(Cc1ccccc1)c1nc(nc2c1CCCC2)-c1ccccc1

InChI:

InChI=1/C21H20N2S/c1-3-9-16(10-4-1)15-24-21-18-13-7-8-14-19(18)22-20(23-21)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7103 kcal/mol

Physical Properties
Molecular Weight: 332.471 g/mol	logS: -7.16277	SlogP: 5.58104	Reactive groups: 0

Topological Properties
Globularity: 0.0592609	Sterimol/B1: 3.61703	Sterimol/B2: 3.62547	Sterimol/B3: 6.6229
Sterimol/B4: 7.5092	Sterimol/L: 15.4674

Surface and Volume Properties
Accessible surface: 605.042	Positive charged surface: 363.773	Negative charged surface: 235.862	Volume: 335.875
Hydrophobic surface: 556.624	Hydrophilic surface: 48.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.